butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

C16H20N4O3S — CID 660444

IUPACbutyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1
InChIInChI=1S/C16H20N4O3S/c1-3-4-9-23-15(22)12-5-7-13(8-6-12)18-14(21)10-24-16-19-17-11-20(16)2/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)
InChIKeyRALROHZUPCWIRF-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.50
Rot. Bonds8

About butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 660444) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID660444
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Namebutyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1
InChIInChI=1S/C16H20N4O3S/c1-3-4-9-23-15(22)12-5-7-13(8-6-12)18-14(21)10-24-16-19-17-11-20(16)2/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)
InChIKeyRALROHZUPCWIRF-UHFFFAOYSA-N
XLogP2.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 660444) is butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1.
What is the InChIKey of butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is RALROHZUPCWIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-4-9-23-15(22)12-5-7-13(8-6-12)18-14(21)10-24-16-19-17-11-20(16)2/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21).
What are the key properties of butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 348.43 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 660444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).